improve accuracy of sqm input coordinates#325
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Coordinates with 4 digits are enough for energy calculation but not enough for energy minimization.
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The UTs should be fixed before merging. |
Codecov Report
@@ Coverage Diff @@
## devel #325 +/- ##
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Coverage 81.94% 81.94%
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Files 65 65
Lines 5637 5637
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Hits 4619 4619
Misses 1018 1018
Continue to review full report at Codecov.
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wanghan-iapcm
approved these changes
Jul 7, 2022
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Coordinates with 4 digits are enough for energy calculation but not enough for force calculation or energy minimization.